2,7-Naphthalenedicarboxylic acid C12H8O4 structure

C12H8O4 structure
Molecular Formula C12H8O4
Average mass 216.189 Da
Density 1.5±0.1 g/cm3
Boiling Point 437.3±25.0 °C at 760 mmHg
Flash Point 232.4±19.7 °C
Molar Refractivity 58.0±0.3 cm3
Polarizability 23.0±0.5 10-24cm3
Surface Tension 73.7±3.0 dyne/cm
Molar Volume 148.6±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28554]
    • Safety:

      20/21/22 Novochemy
      [NC-28554]
      20/21/36/37/39 Novochemy
      [NC-28554]
      GHS07; GHS09 Novochemy
      [NC-28554]
      H332; H403 Novochemy
      [NC-28554]
      P309+P311; P211; P242 Novochemy
      [NC-28554]
      Warning Novochemy
      [NC-28554]
      Xn Novochemy
      [NC-28554]

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 437.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 232.4±19.7 °C
Index of Refraction: 1.708
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 148.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 422.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method)
 Subcooled liquid VP: 2.38E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 113
 log Kow used: 2.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33.317 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.13E-013 atm-m3/mole
 Group Method: 2.68E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (KowWin est)
 Log Kaw used: -11.060 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9983
 Biowin2 (Non-Linear Model) : 0.9917
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8971 (weeks )
 Biowin4 (Primary Survey Model) : 3.5513 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8722
 Biowin6 (MITI Non-Linear Model): 0.8693
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7947
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000317 Pa (2.38E-006 mm Hg)
 Log Koa (Koawin est ): 13.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00945 
 Octanol/air (Koa) model: 24 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.255 
 Mackay model : 0.431 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.2219 E-12 cm3/molecule-sec
 Half-Life = 3.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 39.837 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 794.8
 Log Koc: 2.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.93 (estimated)

 Volatilization from Water:
 Henry LC: 2.68E-014 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.212E+010 hours (1.338E+009 days)
 Half-Life from Model Lake : 3.504E+011 hours (1.46E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 5.14 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.02 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.86e-007 79.7 1000 
 Water 17 360 1000 
 Soil 82.7 720 1000 
 Sediment 0.25 3.24e+003 0 
 Persistence Time: 772 hr




 

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